4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

C27H22FN5O2 — CID 170762237

IUPAC4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESC=CC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1cc(C#N)ccc1F
InChIInChI=1S/C27H22FN5O2/c1-2-24(34)33-12-4-5-18(33)16-35-23-15-30-11-9-19(23)26-25(27-22(32-26)6-3-10-31-27)20-13-17(14-29)7-8-21(20)28/h2-3,6-11,13,15,18,32H,1,4-5,12,16H2/t18-/m0/s1
InChIKeyVTDZRMUGGHQKOX-SFHVURJKSA-N
MW467.50 g/mol
LogP4.86
Rot. Bonds6

About 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 170762237) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
PubChem CID170762237
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESC=CC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1cc(C#N)ccc1F
InChIInChI=1S/C27H22FN5O2/c1-2-24(34)33-12-4-5-18(33)16-35-23-15-30-11-9-19(23)26-25(27-22(32-26)6-3-10-31-27)20-13-17(14-29)7-8-21(20)28/h2-3,6-11,13,15,18,32H,1,4-5,12,16H2/t18-/m0/s1
InChIKeyVTDZRMUGGHQKOX-SFHVURJKSA-N
XLogP4.86
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762423
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224769
tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 175987201
tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762206
1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 170762149
3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride
CID 170762555
tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762220
2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
CID 170762389
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224230
tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
CID 170762464

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (CID 170762237) is 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is C=CC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The InChIKey is VTDZRMUGGHQKOX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-2-24(34)33-12-4-5-18(33)16-35-23-15-30-11-9-19(23)26-25(27-22(32-26)6-3-10-31-27)20-13-17(14-29)7-8-21(20)28/h2-3,6-11,13,15,18,32H,1,4-5,12,16H2/t18-/m0/s1.
What are the key properties of 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 467.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 170762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).